I apologise if my lack of clarity caused the birth of an hermeneutic thread.
I 'll try my best next time :-)
Regards
Alessandro Mattozzi
M.Phil., Ph.D. student
Dept. of Fibre and Polymer Technology
Royal Institute of Technology
Stockholm, Sweden
<>___
> Hi Mark:
>
> On Jul 3, 2006, at 2:52 PM, Mark Abraham wrote:
>
> It seems we got caught into semantics. I believe this discussion was
> started with "..switching off of the ATTRACTIVE TERM of the vdw.." and
> there will no more be the existence of "two regions" when either of the
> term is set
Hi Mark:
On Jul 3, 2006, at 2:52 PM, Mark Abraham wrote:
Hi Mark,
On Jul 1, 2006, at 3:24 AM, Mark Abraham wrote:
It seems that you can modify the following line in the function
*mk_nbfp() in force.c and achieve what you want.
C6(nbfp,atnr,i,j) = idef->iparams[k].lj.c6; (it is in line 1
> Hi Mark,
>
> On Jul 1, 2006, at 3:24 AM, Mark Abraham wrote:
>
>>> It seems that you can modify the following line in the function
>>> *mk_nbfp() in force.c and achieve what you want.
>>>
>>> C6(nbfp,atnr,i,j) = idef->iparams[k].lj.c6; (it is in line 117
>>> of force.c in version 3.3)
Hi Mark,
On Jul 1, 2006, at 3:24 AM, Mark Abraham wrote:
It seems that you can modify the following line in the function
*mk_nbfp() in force.c and achieve what you want.
C6(nbfp,atnr,i,j) = idef->iparams[k].lj.c6; (it is in line 117
of force.c in version 3.3)
and change it to
C6(nbfp,at
> Do you really want to remove the 1/r^6 term?
> Or do you want to make the force zero after the LJ minimum?
> In the second case you will have to use user defined tables.
> The manual explains how to do this.
>
> Berk.
Ooops, previously in the thread I attributed this to Erik. Sorry Berk.
Mark
> It seems that you can modify the following line in the function
> *mk_nbfp() in force.c and achieve what you want.
>
> C6(nbfp,atnr,i,j) = idef->iparams[k].lj.c6; (it is in line 117
> of force.c in version 3.3)
>
> and change it to
>
> C6(nbfp,atnr,i,j) = 0;
>
> This will
It seems that you can modify the following line in the function *mk_nbfp() in force.c and achieve what you want.
C6(nbfp,atnr,i,j) = idef->iparams[k].lj.c6; (it is in line 117 of force.c in version 3.3)
and change it to
C6(nbfp,atnr,i,j) = 0;
This will set the attractive interaction
Title: RE: [gmx-users] Van der Waals: switch attractive term off
I want to switch off LJ attractive to have my chains slip to each other and therefore increase the intanglements content.
Suggestion?
Alessandro Mattozzi
M.Phil., Ph.D. student
Dept. of Fibre and Polymer Technology
Royal
From: "Alessandro Mattozzi" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users
To:
Subject: [gmx-users] Van der Waals: switch attractive term off
Date: Fri, 30 Jun 2006 10:14:28 +0200
Hi All
I simulate PE using AUA. I would like to switch the attractive term of the
vdW force.
Alessandro Mattozzi wrote:
Hi All
I simulate PE using AUA. I would like to switch the attractive term of
the vdW force. How can I do it?
By reading the relevant parts of the manual and working out how LJ terms
are implemented and adjusting your topology and/or forcefield files
accordingly.
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